(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,17S,18R)-5',7,9,13-tetramethyl-14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,17,18-tetrol

Details

• Internal ID: fce678a0-ed62-4b9e-be56-18f36ab5e2fa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,17S,18R)-5',7,9,13-tetramethyl-14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,17,18-tetrol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5(C(C(C(C6O)O)O)OC7C(C(C(CO7)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@]6([C@@]5([C@@H]([C@@H]([C@@H]([C@@H]6O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C32H52O11/c1-14-5-10-32(41-12-14)15(2)21-20(43-32)11-18-16-6-9-31(39)26(38)23(35)24(36)27(30(31,4)17(16)7-8-29(18,21)3)42-28-25(37)22(34)19(33)13-40-28/h14-28,33-39H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+,31+,32-/m1/s1
• InChI Key: UDOCDDNHTILSME-IILQFLQKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₁₁
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.35096247 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 0.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.77%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.93%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.99%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.55%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.47%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.93%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.85%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.83%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.28%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.01%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.37%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.23%	97.14%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.19%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	82.07%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.97%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	81.58%	92.50%
CHEMBL1914	P06276	Butyrylcholinesterase	81.22%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.87%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.84%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.45%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.31%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.27%	97.28%
CHEMBL5028	O14672	ADAM10	80.09%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.07%	91.03%

Plants that contains it

• Reineckea carnea

Cross-Links

• PubChem: 163195286
• LOTUS: LTS0085643
• wikiData: Q105270443